2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid

C12H18N2O5S — CID 99988211

IUPAC2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
SMILESCCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-2-13-11-5-4-9(8-10(11)12(16)17)20(18,19)14-6-3-7-15/h4-5,8,13-15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyPKVNYUPOVSERPI-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.48
Rot. Bonds8

About 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid

2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid (PubChem CID 99988211) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
PubChem CID99988211
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
SMILESCCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-2-13-11-5-4-9(8-10(11)12(16)17)20(18,19)14-6-3-7-15/h4-5,8,13-15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyPKVNYUPOVSERPI-UHFFFAOYSA-N
XLogP0.48
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99983659
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983704
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
CID 99988628
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853
2-(benzylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983555
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid (CID 99988211) is 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid is CCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O.
What is the InChIKey of 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid?
The InChIKey is PKVNYUPOVSERPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-13-11-5-4-9(8-10(11)12(16)17)20(18,19)14-6-3-7-15/h4-5,8,13-15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid?
2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99988211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).